7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxydecyl)-5-oxocyclopentyl]-2-phenylheptanoic acid

C28H44O5 — CID 163637738

IUPAC7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxydecyl)-5-oxocyclopentyl]-2-phenylheptanoic acid
SMILESCCCCCCC(O)CCC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCC(C(=O)O)c1ccccc1
InChIInChI=1S/C28H44O5/c1-2-3-4-9-15-22(29)16-12-19-25-24(26(30)20-27(25)31)18-11-6-10-17-23(28(32)33)21-13-7-5-8-14-21/h5,7-8,13-14,22-25,27,29,31H,2-4,6,9-12,15-20H2,1H3,(H,32,33)/t22?,23?,24-,25-,27-/m1/s1
InChIKeyIBQJQKLCMFCORS-ZUOHBRCJSA-N
MW460.66 g/mol
LogP5.87
Rot. Bonds17

About 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxydecyl)-5-oxocyclopentyl]-2-phenylheptanoic acid

7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxydecyl)-5-oxocyclopentyl]-2-phenylheptanoic acid (PubChem CID 163637738) has the molecular formula C28H44O5 and a molecular weight of 460.66 g/mol. Its IUPAC name is 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxydecyl)-5-oxocyclopentyl]-2-phenylheptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxydecyl)-5-oxocyclopentyl]-2-phenylheptanoic acid
PubChem CID163637738
Molecular FormulaC28H44O5
Molecular Weight460.66 g/mol
Exact Mass460.32
IUPAC Name7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxydecyl)-5-oxocyclopentyl]-2-phenylheptanoic acid
SMILESCCCCCCC(O)CCC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCC(C(=O)O)c1ccccc1
InChIInChI=1S/C28H44O5/c1-2-3-4-9-15-22(29)16-12-19-25-24(26(30)20-27(25)31)18-11-6-10-17-23(28(32)33)21-13-7-5-8-14-21/h5,7-8,13-14,22-25,27,29,31H,2-4,6,9-12,15-20H2,1H3,(H,32,33)/t22?,23?,24-,25-,27-/m1/s1
InChIKeyIBQJQKLCMFCORS-ZUOHBRCJSA-N
XLogP5.87
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.66
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxydecyl)-5-oxocyclopentyl]-2-phenylheptanoic acid with MolForge

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Related Compounds

10-hydroxy-2-phenyloctadecanoic acid
CID 67642354
2-heptyl-4-hydroxy-3-(2-phenylethyl)cyclopentan-1-one
CID 58180279
7-[(1S,2S)-2-octylcyclopentyl]-2-phenylheptanoic acid
CID 22788984
7-[(1R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-2-phenylheptanoic acid
CID 90672526
methyl 12-hydroxy-2-phenyloctadecanoate
CID 139643446
deuteriomethyl 7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoate
CID 58882391
butyl 12-hydroxy-2-phenyloctadecanoate
CID 139643450
7-[(1R,2R,5R)-5-hydroxy-3-oxo-2-(3-oxooctyl)cyclopentyl]heptanoic acid
CID 35028414
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-phenyloctadecanoic acid
CID 68846606
2-(4-fluorophenyl)-7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]heptanoic acid
CID 54104513
2-phenylhexadecanoyl 2-phenylhexadecanoate
CID 89240017
2-phenyloctadecanoate
CID 22742145

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxydecyl)-5-oxocyclopentyl]-2-phenylheptanoic acid?
The IUPAC name of 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxydecyl)-5-oxocyclopentyl]-2-phenylheptanoic acid (CID 163637738) is 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxydecyl)-5-oxocyclopentyl]-2-phenylheptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxydecyl)-5-oxocyclopentyl]-2-phenylheptanoic acid?
The canonical SMILES for 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxydecyl)-5-oxocyclopentyl]-2-phenylheptanoic acid is CCCCCCC(O)CCC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCC(C(=O)O)c1ccccc1.
What is the InChIKey of 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxydecyl)-5-oxocyclopentyl]-2-phenylheptanoic acid?
The InChIKey is IBQJQKLCMFCORS-ZUOHBRCJSA-N. The full InChI is InChI=1S/C28H44O5/c1-2-3-4-9-15-22(29)16-12-19-25-24(26(30)20-27(25)31)18-11-6-10-17-23(28(32)33)21-13-7-5-8-14-21/h5,7-8,13-14,22-25,27,29,31H,2-4,6,9-12,15-20H2,1H3,(H,32,33)/t22?,23?,24-,25-,27-/m1/s1.
What are the key properties of 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxydecyl)-5-oxocyclopentyl]-2-phenylheptanoic acid?
7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxydecyl)-5-oxocyclopentyl]-2-phenylheptanoic acid has a molecular weight of 460.66 g/mol, XLogP of 5.87, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxydecyl)-5-oxocyclopentyl]-2-phenylheptanoic acid is sourced from PubChem (CID 163637738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).